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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
CY6 CY6 'N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL' non-polymer 82 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CY6
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
CY6 O46 O O 0.000 0.000 0.000 0.000
CY6 C45 C C 0.000 0.616 0.587 0.864
CY6 N44 N NH1 0.000 1.617 1.461 0.639
CY6 H44 H H 0.000 1.952 1.720 -0.278
CY6 C43 C CH2 0.000 2.158 1.988 1.897
CY6 H431 H H 0.000 2.314 3.067 1.843
CY6 H432 H H 0.000 3.098 1.498 2.163
CY6 C42 C CH2 0.000 1.091 1.674 2.969
CY6 H422 H H 0.000 0.373 2.485 3.111
CY6 H421 H H 0.000 1.520 1.397 3.934
CY6 C41 C CH1 0.000 0.374 0.451 2.351
CY6 H41 H H 0.000 0.813 -0.483 2.729
CY6 C40 C CH2 0.000 -1.125 0.499 2.655
CY6 H401 H H 0.000 -1.572 1.354 2.143
CY6 H402 H H 0.000 -1.274 0.602 3.732
CY6 C32 C CH1 0.000 -1.786 -0.792 2.168
CY6 H32 H H 0.000 -1.561 -0.940 1.102
CY6 C33 C C1 0.000 -1.253 -1.958 2.960
CY6 H33 H H 0.000 -1.382 -1.986 4.029
CY6 C34 C C1 0.000 -0.624 -2.953 2.339
CY6 H34 H H 0.000 -0.494 -2.924 1.271
CY6 C35 C C 0.000 -0.106 -4.090 3.112
CY6 O37 O O2 -0.500 0.486 -5.025 2.528
CY6 C38 C CH2 0.000 1.045 -6.221 3.245
CY6 H381 H H 0.000 0.220 -6.713 3.765
CY6 H382 H H 0.000 1.772 -5.862 3.976
CY6 C39 C CH3 0.000 1.719 -7.216 2.298
CY6 H393 H H 0.000 1.015 -7.565 1.587
CY6 H392 H H 0.000 2.521 -6.741 1.793
CY6 H391 H H 0.000 2.093 -8.039 2.853
CY6 O36 O O -0.500 -0.255 -4.123 4.353
CY6 N31 N NH1 0.000 -3.236 -0.698 2.353
CY6 H31 H H 0.000 -3.664 -1.068 3.189
CY6 C29 C C 0.000 -3.999 -0.115 1.405
CY6 O30 O O 0.000 -3.478 0.394 0.436
CY6 C21 C CH1 0.000 -5.499 -0.097 1.553
CY6 H21 H H 0.000 -5.762 0.093 2.603
CY6 C22 C CH2 0.000 -6.070 -1.449 1.120
CY6 H221 H H 0.000 -5.723 -1.684 0.112
CY6 H222 H H 0.000 -7.161 -1.402 1.126
CY6 C23 C C1 0.000 -5.607 -2.519 2.074
CY6 H23 H H 0.000 -5.914 -2.489 3.106
CY6 C24 C C 0.000 -4.832 -3.485 1.649
CY6 C26 C CH3 0.000 -4.507 -4.645 2.556
CY6 H263 H H 0.000 -4.844 -5.547 2.113
CY6 H262 H H 0.000 -3.459 -4.696 2.704
CY6 H261 H H 0.000 -4.988 -4.510 3.490
CY6 C25 C CH3 0.000 -4.266 -3.438 0.254
CY6 H253 H H 0.000 -3.212 -3.532 0.296
CY6 H252 H H 0.000 -4.668 -4.234 -0.319
CY6 H251 H H 0.000 -4.520 -2.515 -0.201
CY6 C20 C CH2 0.000 -6.084 1.010 0.673
CY6 H201 H H 0.000 -5.898 0.775 -0.378
CY6 H202 H H 0.000 -5.609 1.961 0.921
CY6 C18 C C 0.000 -7.569 1.109 0.912
CY6 O19 O O 0.000 -8.086 0.446 1.779
CY6 C14 C CH1 0.000 -8.406 2.036 0.071
CY6 H14 H H 0.000 -7.887 2.998 -0.042
CY6 C15 C CH1 0.000 -9.758 2.262 0.752
CY6 H15 H H 0.000 -10.227 1.292 0.967
CY6 C17 C CH3 0.000 -10.667 3.073 -0.174
CY6 H173 H H 0.000 -11.603 3.230 0.297
CY6 H172 H H 0.000 -10.217 4.009 -0.381
CY6 H171 H H 0.000 -10.813 2.544 -1.080
CY6 C16 C CH3 0.000 -9.547 3.028 2.060
CY6 H163 H H 0.000 -10.474 3.130 2.564
CY6 H162 H H 0.000 -8.868 2.497 2.676
CY6 H161 H H 0.000 -9.154 3.989 1.849
CY6 N13 N NH1 0.000 -8.619 1.439 -1.249
CY6 H13 H H 0.000 -8.573 0.436 -1.364
CY6 C11 C C 0.000 -8.878 2.227 -2.313
CY6 O12 O O 0.000 -8.934 3.433 -2.175
CY6 C9 C CR5 0.000 -9.093 1.622 -3.650
CY6 N8 N NRD5 0.000 -9.059 0.348 -3.952
CY6 O7 O O2 0.000 -9.279 0.167 -5.128
CY6 C10 C CR15 0.000 -9.374 2.309 -4.863
CY6 H10 H H 0.000 -9.477 3.376 -5.017
CY6 C6 C CR5 0.000 -9.483 1.320 -5.780
CY6 C5 C CH3 0.000 -9.776 1.482 -7.248
CY6 H53 H H 0.000 -10.295 0.628 -7.601
CY6 H52 H H 0.000 -10.373 2.344 -7.396
CY6 H51 H H 0.000 -8.866 1.587 -7.780
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
CY6 O46 n/a C45 START
CY6 C45 O46 C41 .
CY6 N44 C45 C43 .
CY6 H44 N44 . .
CY6 C43 N44 C42 .
CY6 H431 C43 . .
CY6 H432 C43 . .
CY6 C42 C43 H421 .
CY6 H422 C42 . .
CY6 H421 C42 . .
CY6 C41 C45 C40 .
CY6 H41 C41 . .
CY6 C40 C41 C32 .
CY6 H401 C40 . .
CY6 H402 C40 . .
CY6 C32 C40 N31 .
CY6 H32 C32 . .
CY6 C33 C32 C34 .
CY6 H33 C33 . .
CY6 C34 C33 C35 .
CY6 H34 C34 . .
CY6 C35 C34 O36 .
CY6 O37 C35 C38 .
CY6 C38 O37 C39 .
CY6 H381 C38 . .
CY6 H382 C38 . .
CY6 C39 C38 H391 .
CY6 H393 C39 . .
CY6 H392 C39 . .
CY6 H391 C39 . .
CY6 O36 C35 . .
CY6 N31 C32 C29 .
CY6 H31 N31 . .
CY6 C29 N31 C21 .
CY6 O30 C29 . .
CY6 C21 C29 C20 .
CY6 H21 C21 . .
CY6 C22 C21 C23 .
CY6 H221 C22 . .
CY6 H222 C22 . .
CY6 C23 C22 C24 .
CY6 H23 C23 . .
CY6 C24 C23 C25 .
CY6 C26 C24 H261 .
CY6 H263 C26 . .
CY6 H262 C26 . .
CY6 H261 C26 . .
CY6 C25 C24 H251 .
CY6 H253 C25 . .
CY6 H252 C25 . .
CY6 H251 C25 . .
CY6 C20 C21 C18 .
CY6 H201 C20 . .
CY6 H202 C20 . .
CY6 C18 C20 C14 .
CY6 O19 C18 . .
CY6 C14 C18 N13 .
CY6 H14 C14 . .
CY6 C15 C14 C16 .
CY6 H15 C15 . .
CY6 C17 C15 H171 .
CY6 H173 C17 . .
CY6 H172 C17 . .
CY6 H171 C17 . .
CY6 C16 C15 H161 .
CY6 H163 C16 . .
CY6 H162 C16 . .
CY6 H161 C16 . .
CY6 N13 C14 C11 .
CY6 H13 N13 . .
CY6 C11 N13 C9 .
CY6 O12 C11 . .
CY6 C9 C11 C10 .
CY6 N8 C9 O7 .
CY6 O7 N8 . .
CY6 C10 C9 C6 .
CY6 H10 C10 . .
CY6 C6 C10 C5 .
CY6 C5 C6 H51 .
CY6 H53 C5 . .
CY6 H52 C5 . .
CY6 H51 C5 . END
CY6 C6 O7 . ADD
CY6 C41 C42 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
CY6 C5 C6 single 1.506 0.020
CY6 H51 C5 single 1.059 0.020
CY6 H52 C5 single 1.059 0.020
CY6 H53 C5 single 1.059 0.020
CY6 C6 O7 single 1.370 0.020
CY6 C6 C10 double 1.387 0.020
CY6 O7 N8 single 1.337 0.020
CY6 N8 C9 double 1.350 0.020
CY6 C10 C9 single 1.387 0.020
CY6 C9 C11 single 1.490 0.020
CY6 H10 C10 single 1.083 0.020
CY6 O12 C11 double 1.220 0.020
CY6 C11 N13 single 1.330 0.020
CY6 N13 C14 single 1.450 0.020
CY6 H13 N13 single 1.010 0.020
CY6 C15 C14 single 1.524 0.020
CY6 C14 C18 single 1.500 0.020
CY6 H14 C14 single 1.099 0.020
CY6 C16 C15 single 1.524 0.020
CY6 C17 C15 single 1.524 0.020
CY6 H15 C15 single 1.099 0.020
CY6 H161 C16 single 1.059 0.020
CY6 H162 C16 single 1.059 0.020
CY6 H163 C16 single 1.059 0.020
CY6 H171 C17 single 1.059 0.020
CY6 H172 C17 single 1.059 0.020
CY6 H173 C17 single 1.059 0.020
CY6 O19 C18 double 1.220 0.020
CY6 C18 C20 single 1.510 0.020
CY6 C20 C21 single 1.524 0.020
CY6 H201 C20 single 1.092 0.020
CY6 H202 C20 single 1.092 0.020
CY6 C22 C21 single 1.524 0.020
CY6 C21 C29 single 1.500 0.020
CY6 H21 C21 single 1.099 0.020
CY6 C23 C22 single 1.510 0.020
CY6 H221 C22 single 1.092 0.020
CY6 H222 C22 single 1.092 0.020
CY6 C24 C23 double 1.340 0.020
CY6 H23 C23 single 1.077 0.020
CY6 C25 C24 single 1.500 0.020
CY6 C26 C24 single 1.500 0.020
CY6 H251 C25 single 1.059 0.020
CY6 H252 C25 single 1.059 0.020
CY6 H253 C25 single 1.059 0.020
CY6 H261 C26 single 1.059 0.020
CY6 H262 C26 single 1.059 0.020
CY6 H263 C26 single 1.059 0.020
CY6 O30 C29 double 1.220 0.020
CY6 C29 N31 single 1.330 0.020
CY6 N31 C32 single 1.450 0.020
CY6 H31 N31 single 1.010 0.020
CY6 C33 C32 single 1.510 0.020
CY6 C32 C40 single 1.524 0.020
CY6 H32 C32 single 1.099 0.020
CY6 C34 C33 double 1.330 0.020
CY6 H33 C33 single 1.077 0.020
CY6 C35 C34 single 1.475 0.020
CY6 H34 C34 single 1.077 0.020
CY6 O36 C35 deloc 1.220 0.020
CY6 O37 C35 deloc 1.454 0.020
CY6 C38 O37 single 1.426 0.020
CY6 C39 C38 single 1.513 0.020
CY6 H381 C38 single 1.092 0.020
CY6 H382 C38 single 1.092 0.020
CY6 H391 C39 single 1.059 0.020
CY6 H392 C39 single 1.059 0.020
CY6 H393 C39 single 1.059 0.020
CY6 C40 C41 single 1.524 0.020
CY6 H401 C40 single 1.092 0.020
CY6 H402 C40 single 1.092 0.020
CY6 C41 C42 single 1.524 0.020
CY6 C41 C45 single 1.500 0.020
CY6 H41 C41 single 1.099 0.020
CY6 C42 C43 single 1.524 0.020
CY6 H421 C42 single 1.092 0.020
CY6 H422 C42 single 1.092 0.020
CY6 C43 N44 single 1.450 0.020
CY6 H431 C43 single 1.092 0.020
CY6 H432 C43 single 1.092 0.020
CY6 N44 C45 single 1.330 0.020
CY6 H44 N44 single 1.010 0.020
CY6 C45 O46 double 1.220 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
CY6 O46 C45 N44 123.000 3.000
CY6 O46 C45 C41 120.500 3.000
CY6 N44 C45 C41 116.500 3.000
CY6 C45 N44 H44 120.000 3.000
CY6 C45 N44 C43 121.500 3.000
CY6 H44 N44 C43 118.500 3.000
CY6 N44 C43 H431 109.470 3.000
CY6 N44 C43 H432 109.470 3.000
CY6 N44 C43 C42 112.000 3.000
CY6 H431 C43 H432 107.900 3.000
CY6 H431 C43 C42 109.470 3.000
CY6 H432 C43 C42 109.470 3.000
CY6 C43 C42 H422 109.470 3.000
CY6 C43 C42 H421 109.470 3.000
CY6 C43 C42 C41 111.000 3.000
CY6 H422 C42 H421 107.900 3.000
CY6 H422 C42 C41 109.470 3.000
CY6 H421 C42 C41 109.470 3.000
CY6 C45 C41 H41 108.810 3.000
CY6 C45 C41 C40 109.470 3.000
CY6 C45 C41 C42 109.470 3.000
CY6 H41 C41 C40 108.340 3.000
CY6 H41 C41 C42 108.340 3.000
CY6 C40 C41 C42 109.470 3.000
CY6 C41 C40 H401 109.470 3.000
CY6 C41 C40 H402 109.470 3.000
CY6 C41 C40 C32 111.000 3.000
CY6 H401 C40 H402 107.900 3.000
CY6 H401 C40 C32 109.470 3.000
CY6 H402 C40 C32 109.470 3.000
CY6 C40 C32 H32 108.340 3.000
CY6 C40 C32 C33 109.470 3.000
CY6 C40 C32 N31 110.000 3.000
CY6 H32 C32 C33 108.810 3.000
CY6 H32 C32 N31 108.550 3.000
CY6 C33 C32 N31 111.600 3.000
CY6 C32 C33 H33 120.000 3.000
CY6 C32 C33 C34 120.000 3.000
CY6 H33 C33 C34 120.000 3.000
CY6 C33 C34 H34 120.000 3.000
CY6 C33 C34 C35 120.000 3.000
CY6 H34 C34 C35 120.000 3.000
CY6 C34 C35 O37 120.000 3.000
CY6 C34 C35 O36 120.500 3.000
CY6 O37 C35 O36 119.000 3.000
CY6 C35 O37 C38 120.000 3.000
CY6 O37 C38 H381 109.470 3.000
CY6 O37 C38 H382 109.470 3.000
CY6 O37 C38 C39 109.470 3.000
CY6 H381 C38 H382 107.900 3.000
CY6 H381 C38 C39 109.470 3.000
CY6 H382 C38 C39 109.470 3.000
CY6 C38 C39 H393 109.470 3.000
CY6 C38 C39 H392 109.470 3.000
CY6 C38 C39 H391 109.470 3.000
CY6 H393 C39 H392 109.470 3.000
CY6 H393 C39 H391 109.470 3.000
CY6 H392 C39 H391 109.470 3.000
CY6 C32 N31 H31 118.500 3.000
CY6 C32 N31 C29 121.500 3.000
CY6 H31 N31 C29 120.000 3.000
CY6 N31 C29 O30 123.000 3.000
CY6 N31 C29 C21 116.500 3.000
CY6 O30 C29 C21 120.500 3.000
CY6 C29 C21 H21 108.810 3.000
CY6 C29 C21 C22 109.470 3.000
CY6 C29 C21 C20 109.470 3.000
CY6 H21 C21 C22 108.340 3.000
CY6 H21 C21 C20 108.340 3.000
CY6 C22 C21 C20 109.470 3.000
CY6 C21 C22 H221 109.470 3.000
CY6 C21 C22 H222 109.470 3.000
CY6 C21 C22 C23 109.470 3.000
CY6 H221 C22 H222 107.900 3.000
CY6 H221 C22 C23 109.470 3.000
CY6 H222 C22 C23 109.470 3.000
CY6 C22 C23 H23 120.000 3.000
CY6 C22 C23 C24 120.500 3.000
CY6 H23 C23 C24 120.000 3.000
CY6 C23 C24 C26 120.000 3.000
CY6 C23 C24 C25 120.000 3.000
CY6 C26 C24 C25 120.000 3.000
CY6 C24 C26 H263 109.470 3.000
CY6 C24 C26 H262 109.470 3.000
CY6 C24 C26 H261 109.470 3.000
CY6 H263 C26 H262 109.470 3.000
CY6 H263 C26 H261 109.470 3.000
CY6 H262 C26 H261 109.470 3.000
CY6 C24 C25 H253 109.470 3.000
CY6 C24 C25 H252 109.470 3.000
CY6 C24 C25 H251 109.470 3.000
CY6 H253 C25 H252 109.470 3.000
CY6 H253 C25 H251 109.470 3.000
CY6 H252 C25 H251 109.470 3.000
CY6 C21 C20 H201 109.470 3.000
CY6 C21 C20 H202 109.470 3.000
CY6 C21 C20 C18 109.470 3.000
CY6 H201 C20 H202 107.900 3.000
CY6 H201 C20 C18 109.470 3.000
CY6 H202 C20 C18 109.470 3.000
CY6 C20 C18 O19 120.500 3.000
CY6 C20 C18 C14 120.000 3.000
CY6 O19 C18 C14 120.500 3.000
CY6 C18 C14 H14 108.810 3.000
CY6 C18 C14 C15 109.470 3.000
CY6 C18 C14 N13 111.600 3.000
CY6 H14 C14 C15 108.340 3.000
CY6 H14 C14 N13 108.550 3.000
CY6 C15 C14 N13 110.000 3.000
CY6 C14 C15 H15 108.340 3.000
CY6 C14 C15 C17 111.000 3.000
CY6 C14 C15 C16 111.000 3.000
CY6 H15 C15 C17 108.340 3.000
CY6 H15 C15 C16 108.340 3.000
CY6 C17 C15 C16 111.000 3.000
CY6 C15 C17 H173 109.470 3.000
CY6 C15 C17 H172 109.470 3.000
CY6 C15 C17 H171 109.470 3.000
CY6 H173 C17 H172 109.470 3.000
CY6 H173 C17 H171 109.470 3.000
CY6 H172 C17 H171 109.470 3.000
CY6 C15 C16 H163 109.470 3.000
CY6 C15 C16 H162 109.470 3.000
CY6 C15 C16 H161 109.470 3.000
CY6 H163 C16 H162 109.470 3.000
CY6 H163 C16 H161 109.470 3.000
CY6 H162 C16 H161 109.470 3.000
CY6 C14 N13 H13 118.500 3.000
CY6 C14 N13 C11 121.500 3.000
CY6 H13 N13 C11 120.000 3.000
CY6 N13 C11 O12 123.000 3.000
CY6 N13 C11 C9 120.000 3.000
CY6 O12 C11 C9 120.500 3.000
CY6 C11 C9 N8 126.000 3.000
CY6 C11 C9 C10 126.000 3.000
CY6 N8 C9 C10 108.000 3.000
CY6 C9 N8 O7 108.000 3.000
CY6 N8 O7 C6 120.000 3.000
CY6 C9 C10 H10 126.000 3.000
CY6 C9 C10 C6 108.000 3.000
CY6 H10 C10 C6 126.000 3.000
CY6 C10 C6 C5 108.000 3.000
CY6 C10 C6 O7 108.000 3.000
CY6 C5 C6 O7 108.000 3.000
CY6 C6 C5 H53 109.470 3.000
CY6 C6 C5 H52 109.470 3.000
CY6 C6 C5 H51 109.470 3.000
CY6 H53 C5 H52 109.470 3.000
CY6 H53 C5 H51 109.470 3.000
CY6 H52 C5 H51 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
CY6 CONST_1 O46 C45 N44 C43 180.000 0.000 0
CY6 var_1 C45 N44 C43 C42 -30.000 20.000 3
CY6 var_2 N44 C43 C42 C41 30.000 20.000 3
CY6 var_3 O46 C45 C41 C40 -30.000 20.000 3
CY6 var_4 C45 C41 C42 C43 -30.000 20.000 3
CY6 var_5 C45 C41 C40 C32 71.220 20.000 3
CY6 var_6 C41 C40 C32 N31 -175.132 20.000 3
CY6 var_7 C40 C32 C33 C34 -120.015 20.000 1
CY6 CONST_2 C32 C33 C34 C35 -179.910 0.000 0
CY6 var_8 C33 C34 C35 O36 -0.079 20.000 1
CY6 var_9 C34 C35 O37 C38 179.938 20.000 1
CY6 var_10 C35 O37 C38 C39 -179.981 20.000 1
CY6 var_11 O37 C38 C39 H391 -179.924 20.000 3
CY6 var_12 C40 C32 N31 C29 85.617 20.000 3
CY6 CONST_3 C32 N31 C29 C21 180.000 0.000 0
CY6 var_13 N31 C29 C21 C20 159.744 20.000 3
CY6 var_14 C29 C21 C22 C23 65.850 20.000 3
CY6 var_15 C21 C22 C23 C24 -115.859 20.000 1
CY6 CONST_4 C22 C23 C24 C25 7.498 0.000 0
CY6 var_16 C23 C24 C26 H261 0.007 20.000 1
CY6 var_17 C23 C24 C25 H251 5.522 20.000 1
CY6 var_18 C29 C21 C20 C18 -175.031 20.000 3
CY6 var_19 C21 C20 C18 C14 -174.204 20.000 3
CY6 var_20 C20 C18 C14 N13 76.325 20.000 3
CY6 var_21 C18 C14 C15 C16 66.327 20.000 3
CY6 var_22 C14 C15 C17 H171 59.970 20.000 3
CY6 var_23 C14 C15 C16 H161 63.692 20.000 3
CY6 var_24 C18 C14 N13 C11 -155.040 20.000 3
CY6 CONST_5 C14 N13 C11 C9 180.000 0.000 0
CY6 var_25 N13 C11 C9 C10 180.000 20.000 1
CY6 CONST_6 C11 C9 N8 O7 180.000 0.000 0
CY6 CONST_7 C9 N8 O7 C6 0.000 0.000 0
CY6 CONST_8 C11 C9 C10 C6 180.000 0.000 0
CY6 CONST_9 C9 C10 C6 C5 180.000 0.000 0
CY6 CONST_10 C10 C6 O7 N8 0.000 0.000 0
CY6 var_26 C10 C6 C5 H51 89.935 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
CY6 chir_01 C14 N13 C15 C18 negativ
CY6 chir_02 C15 C14 C16 C17 negativ
CY6 chir_03 C21 C20 C22 C29 negativ
CY6 chir_04 C32 N31 C33 C40 positiv
CY6 chir_05 C41 C40 C42 C45 positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
CY6 plan-1 C6 0.020
CY6 plan-1 C5 0.020
CY6 plan-1 O7 0.020
CY6 plan-1 C10 0.020
CY6 plan-1 N8 0.020
CY6 plan-1 C9 0.020
CY6 plan-1 C11 0.020
CY6 plan-1 H10 0.020
CY6 plan-2 C11 0.020
CY6 plan-2 C9 0.020
CY6 plan-2 O12 0.020
CY6 plan-2 N13 0.020
CY6 plan-2 H13 0.020
CY6 plan-3 N13 0.020
CY6 plan-3 C11 0.020
CY6 plan-3 C14 0.020
CY6 plan-3 H13 0.020
CY6 plan-4 C18 0.020
CY6 plan-4 C14 0.020
CY6 plan-4 O19 0.020
CY6 plan-4 C20 0.020
CY6 plan-5 C23 0.020
CY6 plan-5 C22 0.020
CY6 plan-5 C24 0.020
CY6 plan-5 H23 0.020
CY6 plan-5 C25 0.020
CY6 plan-5 C26 0.020
CY6 plan-6 C29 0.020
CY6 plan-6 C21 0.020
CY6 plan-6 O30 0.020
CY6 plan-6 N31 0.020
CY6 plan-6 H31 0.020
CY6 plan-7 N31 0.020
CY6 plan-7 C29 0.020
CY6 plan-7 C32 0.020
CY6 plan-7 H31 0.020
CY6 plan-8 C33 0.020
CY6 plan-8 C32 0.020
CY6 plan-8 C34 0.020
CY6 plan-8 H33 0.020
CY6 plan-8 C35 0.020
CY6 plan-8 H34 0.020
CY6 plan-9 C35 0.020
CY6 plan-9 C34 0.020
CY6 plan-9 O36 0.020
CY6 plan-9 O37 0.020
CY6 plan-9 H34 0.020
CY6 plan-10 N44 0.020
CY6 plan-10 C43 0.020
CY6 plan-10 C45 0.020
CY6 plan-10 H44 0.020
CY6 plan-11 C45 0.020
CY6 plan-11 C41 0.020
CY6 plan-11 N44 0.020
CY6 plan-11 O46 0.020
CY6 plan-11 H44 0.020
# ------------------------------------------------------
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